#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018578.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2018578_Fobs loop_ _publ_author_name 'Guesmi, Abderrahmen' 'Driss, Ahmed' _publ_section_title ; KCo(H~2~O)~2~BP~2~O~8~·0.48H~2~O and K~0.17~Ca~0.42~Co(H~2~O)~2~BP~2~O~8~·H~2~O: two cobalt borophosphates with helical ribbons and disordered (K,Ca)/H~2~O schemes ; _journal_coeditor_code LG3086 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i55 _journal_page_last i59 _journal_volume 68 _journal_year 2012 _space_group_IT_number 179 _symmetry_space_group_name_Hall 'P 65 2 (0 0 1)' _symmetry_space_group_name_H-M 'P 65 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.4720 _cell_length_b 9.4720 _cell_length_c 15.8720 _exptl_crystal_F_000 1005.00 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file lg3086IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' gues30 in P 65 2 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, -x, -z+1/6' 'y, x, -z+2/3' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+5/6' '-x, -x+y, -z+1/3' '-y, x-y, z+2/3' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' '-x+y, -x, z+1/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 3439.14 2905.50 105.19 o -1 2 0 5202.75 5428.49 464.02 o 0 2 0 1671.85 1535.46 65.36 o -1 3 0 9928.93 10329.03 505.38 o 0 3 0 37770.37 38490.63 1746.71 o -2 4 0 853.00 658.37 64.06 o -1 4 0 1182.44 1227.09 52.87 o 0 4 0 1435.29 1378.57 45.32 o -2 5 0 12296.15 12475.22 703.88 o -1 5 0 305.91 391.65 19.86 o 0 5 0 11178.19 11085.14 449.08 o -3 6 0 18613.10 18378.59 1696.68 o -2 6 0 3538.15 3371.24 126.39 o -1 6 0 5034.23 4861.94 158.36 o 0 6 0 39.70 46.23 10.76 o -3 7 0 6.92 7.77 10.22 o -2 7 0 2729.35 2714.03 110.60 o -1 7 0 2473.11 2614.01 71.31 o 0 7 0 68.08 66.83 7.93 o -4 8 0 236.78 289.54 26.50 o -3 8 0 368.78 386.26 12.88 o -2 8 0 17.72 28.67 8.81 o -1 8 0 1680.76 1690.49 43.07 o 0 8 0 1247.11 1141.89 50.18 o -4 9 0 135.75 142.28 8.51 o -3 9 0 1586.15 1458.35 70.91 o -2 9 0 4246.19 4192.24 165.84 o -1 9 0 957.19 904.38 44.73 o 0 9 0 233.21 260.30 27.34 o -5 10 0 2370.43 2167.39 85.25 o -4 10 0 1651.30 1728.80 62.80 o -3 10 0 1249.24 1254.97 57.42 o -2 10 0 548.70 549.03 19.93 o -1 10 0 12.25 13.12 11.80 o 0 10 0 726.44 688.03 42.73 o -5 11 0 466.77 432.62 13.93 o -4 11 0 109.09 142.61 13.14 o -3 11 0 843.47 889.67 43.29 o -2 11 0 2818.40 2805.31 64.96 o -6 12 0 23.55 3.56 24.77 o -5 12 0 237.50 199.21 17.65 o 0 1 1 2920.60 3062.90 89.97 o -1 2 1 6122.76 6207.03 355.04 o 0 2 1 10987.17 11287.32 353.88 o -2 3 1 8738.77 9487.40 411.36 o -1 3 1 9242.51 10033.43 547.20 o 0 3 1 166.95 137.42 6.35 o -3 4 1 4501.70 4586.06 154.34 o -2 4 1 1688.78 1572.99 85.69 o -1 4 1 4382.62 4337.73 138.98 o 0 4 1 14755.39 15234.52 369.58 o -4 5 1 4050.46 3713.39 135.56 o -3 5 1 3275.44 3516.95 167.60 o -2 5 1 3330.12 3643.47 237.78 o -1 5 1 4533.55 4169.70 124.79 o 0 5 1 7894.95 7854.21 228.39 o -5 6 1 5966.20 6254.97 212.63 o -4 6 1 1220.45 1183.36 57.78 o -3 6 1 95.80 80.99 7.60 o -2 6 1 1205.83 1172.50 60.25 o -1 6 1 6125.13 6169.18 204.85 o 0 6 1 8114.62 8477.80 203.63 o -6 7 1 815.11 810.14 25.77 o -5 7 1 1019.83 974.09 37.21 o -4 7 1 2888.40 2849.29 137.46 o -3 7 1 2859.37 2830.40 126.72 o -2 7 1 1131.12 1161.49 43.11 o -1 7 1 1060.07 1102.33 35.52 o 0 7 1 140.37 106.42 7.43 o -7 8 1 1066.75 1000.76 40.49 o -6 8 1 1531.62 1478.88 48.89 o -5 8 1 2989.06 2925.65 133.82 o -4 8 1 872.58 872.92 31.62 o -3 8 1 2699.53 2607.74 119.15 o -2 8 1 1738.94 1627.47 54.26 o -1 8 1 1272.53 1113.33 40.48 o 0 8 1 922.24 913.62 24.32 o -8 9 1 692.94 796.31 20.68 o -7 9 1 5173.43 5136.65 238.20 o -6 9 1 1384.69 1326.76 34.17 o -5 9 1 888.55 906.28 34.49 o -4 9 1 1061.49 995.96 32.78 o -3 9 1 1436.28 1380.01 56.22 o -2 9 1 4860.48 4836.56 149.62 o -1 9 1 666.20 807.48 30.55 o 0 9 1 28.83 39.20 9.68 o -9 10 1 568.22 600.81 23.45 o -8 10 1 2121.47 2116.10 72.97 o -7 10 1 1016.84 986.52 29.10 o -6 10 1 420.23 379.99 16.39 o -5 10 1 25.65 29.21 13.71 o -4 10 1 494.39 437.76 13.50 o -3 10 1 1058.65 1059.75 32.71 o -2 10 1 1905.55 1881.43 60.14 o -1 10 1 570.24 615.44 18.30 o 0 10 1 110.15 96.52 15.79 o -9 11 1 574.15 583.04 20.30 o -8 11 1 996.70 918.89 48.88 o -7 11 1 2517.50 2299.63 84.31 o -6 11 1 224.18 230.46 11.48 o -5 11 1 259.97 262.00 9.36 o -4 11 1 2514.84 2378.28 56.57 o -3 11 1 925.77 838.73 27.74 o -2 11 1 734.85 747.85 22.35 o -7 12 1 1081.33 1155.43 48.79 o -6 12 1 224.74 198.11 10.56 o -5 12 1 1078.35 1143.81 33.81 o 0 1 2 6237.41 6523.53 414.46 o -1 2 2 3698.87 3889.35 299.15 o 0 2 2 5804.39 5822.22 336.39 o -2 3 2 3835.75 3865.02 242.82 o -1 3 2 3345.28 3146.22 225.88 o 0 3 2 5742.47 6159.79 335.05 o -3 4 2 2083.59 2383.77 98.70 o -2 4 2 10536.67 10682.07 974.99 o -1 4 2 2155.89 2387.11 158.59 o 0 4 2 731.01 703.48 22.39 o -4 5 2 4732.01 4908.98 161.46 o -3 5 2 10009.76 10357.29 615.30 o -2 5 2 9887.20 10174.19 1002.69 o -1 5 2 5003.17 4835.05 285.09 o 0 5 2 3814.18 3751.29 164.61 o -5 6 2 415.69 429.45 24.41 o -4 6 2 2063.97 1999.62 77.44 o -3 6 2 765.58 827.76 85.00 o -2 6 2 2333.58 2264.31 193.24 o -1 6 2 468.63 464.19 19.23 o 0 6 2 4651.15 4649.76 210.13 o -6 7 2 4592.99 4590.42 122.93 o -5 7 2 1106.77 1086.72 66.77 o -4 7 2 274.03 277.92 13.31 o -3 7 2 262.86 260.89 24.34 o -2 7 2 1415.06 1393.76 95.73 o -1 7 2 4217.37 4219.19 204.05 o 0 7 2 840.34 896.09 59.23 o -7 8 2 4848.51 4923.74 149.23 o -6 8 2 4162.57 4105.95 173.64 o -5 8 2 1501.03 1569.36 47.73 o -4 8 2 3378.09 3092.10 233.59 o -3 8 2 1426.07 1486.43 172.93 o -2 8 2 3841.38 3766.89 325.46 o -1 8 2 4818.35 4944.23 249.12 o 0 8 2 404.09 414.63 18.15 o -8 9 2 1088.60 1052.91 64.93 o -7 9 2 748.59 652.53 27.28 o -6 9 2 462.53 419.96 18.99 o -5 9 2 2600.18 2507.91 127.20 o -4 9 2 2456.48 2382.14 182.65 o -3 9 2 464.77 432.27 39.96 o -2 9 2 659.58 566.04 64.64 o -1 9 2 1189.07 1236.86 76.18 o 0 9 2 1519.51 1621.92 69.37 o -9 10 2 436.70 409.01 15.40 o -8 10 2 102.13 71.06 17.26 o -7 10 2 100.14 30.37 24.67 o -6 10 2 72.37 82.02 22.31 o -5 10 2 90.82 64.07 23.72 o -4 10 2 46.33 44.59 11.67 o -3 10 2 96.41 93.82 11.48 o -2 10 2 83.27 93.29 25.35 o -1 10 2 463.99 487.36 20.05 o 0 10 2 1111.37 1153.22 43.80 o -9 11 2 165.94 189.51 12.56 o -8 11 2 103.47 83.88 15.87 o -7 11 2 2444.39 2448.21 128.57 o -6 11 2 1472.28 1386.42 56.88 o -5 11 2 1242.64 1101.80 55.23 o -4 11 2 2530.28 2420.76 74.15 o -3 11 2 160.51 190.46 17.96 o -2 11 2 147.25 172.13 17.94 o -6 12 2 57.86 45.87 41.95 o 0 1 3 34.69 49.45 5.88 o -1 2 3 236.58 269.95 16.13 o 0 2 3 22603.55 24623.21 2278.46 o -2 3 3 4304.70 4367.07 199.12 o -1 3 3 4153.39 4039.12 312.98 o 0 3 3 14972.72 13864.86 801.73 o -3 4 3 1166.13 1306.75 66.69 o -2 4 3 4421.05 4792.72 422.60 o -1 4 3 1133.16 1202.07 96.98 o 0 4 3 1082.67 1233.36 75.51 o -4 5 3 7528.60 7783.72 292.22 o -3 5 3 1335.10 1484.14 89.51 o -2 5 3 1082.99 1157.06 130.40 o -1 5 3 7466.01 7253.65 486.85 o 0 5 3 1828.45 1946.07 99.23 o -5 6 3 1719.77 1787.32 68.93 o -4 6 3 3001.21 2707.38 104.40 o -3 6 3 22.77 13.72 11.72 o -2 6 3 2858.55 2600.98 291.75 o -1 6 3 1696.96 1738.77 114.25 o 0 6 3 5834.88 5555.45 292.06 o -6 7 3 873.10 954.25 32.26 o -5 7 3 8893.89 8728.55 339.95 o -4 7 3 1189.07 1275.52 85.63 o -3 7 3 1234.83 1368.70 52.28 o -2 7 3 8842.29 8539.62 839.94 o -1 7 3 935.11 902.71 54.27 o 0 7 3 3747.64 3543.95 68.81 o -7 8 3 433.66 426.13 18.87 o -6 8 3 2269.37 2353.85 130.32 o -5 8 3 1098.02 1067.28 48.34 o -4 8 3 739.30 754.03 32.99 o -3 8 3 1091.51 1195.58 75.84 o -2 8 3 2161.27 2306.63 162.54 o -1 8 3 446.16 391.73 24.58 o 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o -5 9 4 1955.65 2006.91 77.91 o -4 9 4 2025.91 2008.88 74.82 o -3 9 4 57.49 73.90 25.30 o -2 9 4 580.30 541.77 42.10 o -1 9 4 611.46 617.14 56.46 o 0 9 4 353.80 379.98 18.80 o -9 10 4 1027.68 1002.48 50.91 o -8 10 4 406.13 456.98 23.10 o -7 10 4 301.80 260.02 12.54 o -6 10 4 60.60 49.00 20.12 o -5 10 4 494.22 460.25 32.93 o -4 10 4 90.96 95.62 13.46 o -3 10 4 325.40 311.80 27.14 o -2 10 4 499.52 612.40 53.38 o -1 10 4 989.19 1037.16 71.77 o 0 10 4 2455.31 2437.84 112.00 o -9 11 4 78.01 95.58 11.38 o -8 11 4 19.80 37.11 23.37 o -7 11 4 2942.31 2952.25 81.56 o -6 11 4 298.02 297.73 31.20 o -5 11 4 404.35 351.31 15.57 o -4 11 4 2903.65 2943.16 265.92 o -3 11 4 4.61 11.45 21.72 o -2 11 4 64.54 40.82 17.96 o 0 1 5 6832.89 7149.28 265.70 o -1 2 5 1171.88 1100.79 38.57 o 0 2 5 1656.73 1565.15 149.92 o -2 3 5 85.50 78.28 7.52 o -1 3 5 110.06 120.51 11.18 o 0 3 5 262.48 214.88 27.46 o -3 4 5 3781.13 4264.78 289.87 o -2 4 5 3638.09 3494.08 223.13 o -1 4 5 4005.79 4277.62 257.52 o 0 4 5 6906.63 6888.67 403.28 o -4 5 5 4674.73 4803.08 238.22 o -3 5 5 1157.45 1241.20 88.90 o -2 5 5 1167.51 1301.57 108.16 o -1 5 5 4739.22 4626.08 281.05 o 0 5 5 304.91 315.13 18.52 o -5 6 5 4616.20 4572.62 173.68 o -4 6 5 3467.29 3471.65 141.44 o -3 6 5 268.98 278.40 22.07 o -2 6 5 3315.35 3163.84 277.16 o -1 6 5 4538.44 4526.10 236.11 o 0 6 5 3638.36 3552.94 145.89 o -6 7 5 126.64 123.43 12.52 o -5 7 5 793.14 778.35 37.41 o -4 7 5 341.94 298.02 13.71 o -3 7 5 353.00 339.46 15.51 o -2 7 5 821.94 851.91 75.77 o -1 7 5 153.29 150.33 7.84 o 0 7 5 462.54 553.12 36.21 o -7 8 5 3080.50 3010.26 112.08 o -6 8 5 403.12 418.50 42.31 o -5 8 5 1411.21 1361.44 46.52 o -4 8 5 87.66 98.95 9.09 o -3 8 5 1696.07 1617.83 92.36 o -2 8 5 401.12 402.65 33.81 o -1 8 5 3107.78 3053.57 142.61 o 0 8 5 350.80 325.55 19.95 o -8 9 5 792.91 898.00 62.33 o -7 9 5 2501.58 2584.61 155.91 o -6 9 5 664.46 613.93 30.91 o -5 9 5 918.03 928.91 39.10 o -4 9 5 889.89 873.98 44.61 o -3 9 5 649.85 590.04 45.42 o -2 9 5 2638.15 2562.05 271.45 o -1 9 5 847.47 947.69 42.79 o 0 9 5 28.90 31.17 24.85 o -9 10 5 941.57 918.39 68.12 o -8 10 5 2337.66 2410.60 80.35 o -7 10 5 1252.00 1336.52 91.61 o -6 10 5 577.14 536.55 24.55 o -5 10 5 30.57 54.14 17.98 o -4 10 5 633.10 577.66 37.85 o -3 10 5 1203.36 1206.53 86.69 o -2 10 5 2299.89 2440.21 159.61 o -1 10 5 976.16 976.05 52.28 o 0 10 5 93.52 116.39 13.40 o -8 11 5 200.30 164.43 15.21 o -7 11 5 3536.37 3466.00 90.10 o -6 11 5 420.65 401.87 20.01 o -5 11 5 383.28 414.09 19.68 o -4 11 5 3627.08 3392.69 223.73 o -3 11 5 211.77 188.39 19.09 o 0 0 6 136046.72 134078.22 501.23 o 0 1 6 394.21 314.38 11.70 o -1 2 6 1789.55 1814.11 102.17 o 0 2 6 23.07 5.30 9.45 o -2 3 6 199.41 196.29 11.76 o -1 3 6 213.52 202.02 6.81 o 0 3 6 11101.71 11439.31 1045.70 o -3 4 6 2340.54 2694.15 119.14 o -2 4 6 3468.19 3512.19 182.19 o -1 4 6 2213.52 2426.23 181.81 o 0 4 6 637.78 653.04 26.84 o -4 5 6 905.46 1099.31 109.60 o -3 5 6 4183.40 3952.16 157.28 o -2 5 6 4023.02 3877.63 376.69 o -1 5 6 896.37 958.33 60.02 o 0 5 6 2687.31 2728.50 164.00 o -5 6 6 7411.73 7480.66 274.02 o -4 6 6 2879.41 2751.44 87.19 o -3 6 6 6418.53 6336.90 394.17 o -2 6 6 2739.25 2501.23 243.85 o -1 6 6 6912.01 6656.01 373.84 o 0 6 6 9.58 37.91 15.04 o -6 7 6 1544.34 1621.07 44.67 o -5 7 6 2465.22 2455.77 89.95 o -4 7 6 2.70 10.53 15.66 o -3 7 6 9.28 27.45 14.40 o -2 7 6 2356.20 2243.59 215.73 o -1 7 6 1552.37 1577.91 107.09 o 0 7 6 6.14 21.11 14.62 o -7 8 6 1168.03 1065.06 40.58 o -6 8 6 906.69 921.59 54.09 o -5 8 6 1630.78 1633.66 76.20 o -4 8 6 1.80 8.94 14.65 o -3 8 6 1416.52 1348.28 182.74 o -2 8 6 925.51 863.64 54.42 o -1 8 6 1276.62 1246.57 42.29 o 0 8 6 859.19 804.95 57.48 o -8 9 6 391.70 392.97 23.53 o -7 9 6 3590.32 3611.48 152.01 o -6 9 6 768.94 713.69 31.86 o -5 9 6 307.66 318.80 16.68 o -4 9 6 290.49 274.44 12.41 o -3 9 6 845.73 775.96 72.17 o -2 9 6 3508.09 3332.04 168.98 o -1 9 6 394.19 405.07 20.19 o 0 9 6 611.07 621.73 31.47 o -9 10 6 520.79 534.20 23.78 o -8 10 6 499.90 466.25 24.07 o -7 10 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